InChI=1/C15H16O3/c16-10-13(17)11-18-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,13,16-17H,10-11H2

Inherent Properties, Identifiers and References

ChemSpider ID:	107720
Empirical Formula:	C₁₅H₁₆O₃
Molecular Weight:	244.2857
Nominal Mass:	244 Da
Average Mass:	244.2857 Da
Monoisotopic Mass:	244.109944 Da

Systematic Name:

3-(biphenyl-2-yloxy)propane-1,2-diol

SMILES:

O(c2ccccc2c1ccccc1)CC(O)CO Copy

InChI:

InChI=1/C15H16O3/c16-10-13(17)11-18-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,13,16-17H,10-11H2 Copy

InChIKey:

QDYAOQJCHFOYNV-UHFFFAOYAV

Std. InChI:

InChI=1S/C15H16O3/c16-10-13(17)11-18-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,13,16-17H,10-11H2 Copy

Std. InChIKey:

QDYAOQJCHFOYNV-UHFFFAOYSA-N

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.26	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.26	ACD/LogD (pH 7.4):	2.26
ACD/BCF (pH 5.5):	30.54	ACD/BCF (pH 7.4):	30.54
ACD/KOC (pH 5.5):	402.21	ACD/KOC (pH 7.4):	402.21
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	7	Polar Surface Area:	27.69 Å²
Index of Refraction:	1.589	Molar Refractivity:	69.81 cm³
Molar Volume:	207.1 cm³	Polarizability:	27.67 10^-24cm³
Surface Tension:	48.9 dyne/cm	Density:	1.179 g/cm³
Flash Point:	208 °C	Enthalpy of Vaporization:	71.08 kJ/mol
Boiling Point:	420.3 °C at 760 mmHg	Vapour Pressure:	8.12E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-009  (Modified Grain method)
    Subcooled liquid VP: 4.52E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  146.2
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  619.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-011  atm-m3/mole
   Group Method:   1.44E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.376E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -8.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2087
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9431  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8362  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6250
   Biowin6 (MITI Non-Linear Model):   0.6558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5251
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.03E-006 Pa (4.52E-008 mm Hg)
  Log Koa (Koawin est  ): 11.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.498 
       Octanol/air (Koa) model:  0.0434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3310 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.23
      Log Koc:  1.626 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.670 (BCF = 4.678)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+007  hours   (6.608E+005 days)
    Half-Life from Model Lake :  1.73E+008  hours   (7.209E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0218          6.36         1000       
   Water     18.4            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 742 hr

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